(2S)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide

• ChemBase ID: 226859
• Molecular Formular: C26H32N2O4
• Molecular Mass: 436.54328
• Monoisotopic Mass: 436.23620751
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)NCC1(c2ccc(cc2)OC)CCOCC1)C(C)C
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)[C@@H](N1Cc2c(C1=O)cccc2)C(C)C
• InChI: InChI=1S/C26H32N2O4/c1-18(2)23(28-16-19-6-4-5-7-22(19)25(28)30)24(29)27-17-26(12-14-32-15-13-26)20-8-10-21(31-3)11-9-20/h4-11,18,23H,12-17H2,1-3H3,(H,27,29)/t23-/m0/s1
• InChIKey: YTKHGYZEFIRJMX-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide
• IUPAC Traditional name: (2S)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-3-methyl-2-(1-oxo-3H-isoindol-2-yl)butanamide

Database IDs

• PubChem SID: 164282769
• PubChem CID: 71754007

CALCULATED PROPERTIES

• Acid pKa: 14.9369955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.149362
• LogD (pH = 7.4): 3.149362
• Log P: 3.149362
• Molar Refractivity: 124.0272 cm^3
• Polarizability: 47.80792 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds